N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride

C22H22Cl2N4O2S2 — CID 44934758

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCl.O=C(c1ccc2ncsc2c1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H21ClN4O2S2.ClH/c23-16-3-1-4-18-20(16)25-22(31-18)27(8-2-7-26-9-11-29-12-10-26)21(28)15-5-6-17-19(13-15)30-14-24-17;/h1,3-6,13-14H,2,7-12H2;1H
InChIKeyDVUBYGURQATNGA-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.35
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride (PubChem CID 44934758) has the molecular formula C22H22Cl2N4O2S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
PubChem CID44934758
Molecular FormulaC22H22Cl2N4O2S2
Molecular Weight509.48 g/mol
Exact Mass508.06
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
SMILESCl.O=C(c1ccc2ncsc2c1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H21ClN4O2S2.ClH/c23-16-3-1-4-18-20(16)25-22(31-18)27(8-2-7-26-9-11-29-12-10-26)21(28)15-5-6-17-19(13-15)30-14-24-17;/h1,3-6,13-14H,2,7-12H2;1H
InChIKeyDVUBYGURQATNGA-UHFFFAOYSA-N
XLogP5.35
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 29069356
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 18583090
N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583107
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44933280
3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934292
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851392
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride (CID 44934758) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride is Cl.O=C(c1ccc2ncsc2c1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is DVUBYGURQATNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2.ClH/c23-16-3-1-4-18-20(16)25-22(31-18)27(8-2-7-26-9-11-29-12-10-26)21(28)15-5-6-17-19(13-15)30-14-24-17;/h1,3-6,13-14H,2,7-12H2;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 509.48 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 44934758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).